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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -115.730336 |
| Energy at 298.15K | |
| HF Energy | -115.730336 |
| Nuclear repulsion energy | 39.888630 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A' | 3705 | 3685 | 20.93 | 77.15 | 0.23 | 0.37 |
| 2 | A' | 3030 | 3013 | 25.24 | 68.31 | 0.48 | 0.65 |
| 3 | A' | 2912 | 2896 | 66.16 | 153.30 | 0.03 | 0.07 |
| 4 | A' | 1472 | 1464 | 4.77 | 6.43 | 0.74 | 0.85 |
| 5 | A' | 1439 | 1431 | 3.55 | 0.99 | 0.22 | 0.36 |
| 6 | A' | 1331 | 1324 | 20.81 | 1.58 | 0.55 | 0.71 |
| 7 | A' | 1045 | 1039 | 9.94 | 4.00 | 0.25 | 0.39 |
| 8 | A' | 981 | 976 | 104.13 | 4.15 | 0.23 | 0.37 |
| 9 | A" | 2953 | 2937 | 56.98 | 76.86 | 0.75 | 0.86 |
| 10 | A" | 1461 | 1453 | 2.46 | 6.00 | 0.75 | 0.86 |
| 11 | A" | 1135 | 1129 | 0.19 | 1.58 | 0.75 | 0.86 |
| 12 | A" | 283 | 281 | 103.77 | 0.77 | 0.75 | 0.86 |
| A | B | C |
|---|---|---|
| 4.22540 | 0.80753 | 0.77960 |
Point Group is Cs